4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine

C11H11BrClN — CID 170465367

IUPAC4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H11BrClN/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h6-8,14H,3,5H2,1H3
InChIKeyHEMAOJMNHJSOHE-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.06
Rot. Bonds2

About 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine

4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine (PubChem CID 170465367) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
PubChem CID170465367
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC Name4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(Cl)cc(Br)c1
InChIInChI=1S/C11H11BrClN/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h6-8,14H,3,5H2,1H3
InChIKeyHEMAOJMNHJSOHE-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[4-(methylamino)but-1-ynyl]phenol
CID 170463889
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
4-(6-bromo-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465339
4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylbut-3-yn-1-amine
CID 170464812
2,6-difluoro-4-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464861
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine (CID 170465367) is 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(Cl)cc(Br)c1.
What is the InChIKey of 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is HEMAOJMNHJSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-14-5-3-2-4-9-6-10(12)8-11(13)7-9/h6-8,14H,3,5H2,1H3.
What are the key properties of 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine?
4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 272.57 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-chlorophenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170465367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).